CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193191 (106569)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey VSFVYNOGNSVEMY-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 15

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 6.2167

PSA 37.3

MR 98.1298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.8018

PM7_Total_Energy_ev -3479.0493

PM7_Electronic_Energy_ev -27878.92785

PM7_Dipole_Debye 1.32219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev 0.864

PM7_COSMO_Area_square_ang 370.71

PM7_COSMO_Volue_cubic_ang 457.36

PM7_Electron_Affinity_ev -0.864

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 10.35

PM7_Global_Hardness_ev 5.175

PM7_Global_Softness_ev 0.1932367149758454

PM7_Chemical_Potential_ev -4.311

PM7_Electronigativity_ev 4.311

PM7_Back_Donation_Energy_ev -1.29375

PM7_Electrophilicity_ev 1.7956252173913043

OPENEYE_Name (8~{Z},11~{Z},14~{Z},18~{Z})-icosa-8,11,14,18-tetraenoic acid

SMILES C(=CCCC=CCC=CCC=CCCCCCCC(=O)O)C

Canonical_SMILES C/C=CCC/C=CC/C=CC/C=CCCCCCCC(=O)O

InChI 1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-3,6-7,9-10,12-13H,4-5,8,11,14-19H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-3,6-7,9-10,12-13H,4-5,8,11,14-19H2,1H3,(H,21,22)/b3-2-,7-6-,10-9-,13-12-

AuxInfo 1/1/N:10,1,6,13,14,7,4,11,2,3,12,5,8,15,17,19,20,18,16,9,21,22/E:(21,22)/F:10,1,6,13,14,7,4,11,2,3,12,5,8,15,17,19,20,18,16,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;w1;w4;w5;;s1;s2s4;s3s5;s6;s7s13;s8;s9;s15;s16;s17;s18s19;d9;s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;1.5,-6.0622,0;1,-6.9282,0;.5,-4.3301,0;2,-8.6603,0;-.5,-.866,0;1,-3.4641,0;1.5,-9.5263,0;5,-15.5885,0;-.5,.866,0;1,-5.1962,0;1.5,-7.7942,0;0,-1.7321,0;.5,-2.5981,0;2,-10.3923,0;4.5,-14.7224,0;2.5,-11.2583,0;4,-13.8564,0;3,-12.1244,0;3.5,-12.9904,0;4.5,-16.4545,0;6,-15.5885,0;.5,0,0;2,-6.0622,0;.5,-6.9282,0;0,-4.3301,0;2.5,-8.6603,0;-1,-.866,0;1.5,-3.4641,0;1,-9.5263,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.567,-5.4462,0;1.433,-4.9462,0;1.933,-7.5442,0;1.067,-8.0442,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;2.433,-10.1423,0;1.567,-10.6423,0;4.067,-14.9724,0;4.933,-14.4724,0;2.933,-11.0083,0;2.067,-11.5083,0;3.567,-14.1064,0;4.433,-13.6064,0;3.433,-11.8744,0;2.567,-12.3744,0;3.067,-13.2404,0;3.933,-12.7404,0;6.25,-16.0215,0;

Duplicates ChEBI193191

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193191.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193191.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193191.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	VSFVYNOGNSVEMY-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	15
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	6.2167
PSA	37.3
MR	98.1298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.8018
PM7_Total_Energy_ev	-3479.0493
PM7_Electronic_Energy_ev	-27878.92785
PM7_Dipole_Debye	1.32219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	0.864
PM7_COSMO_Area_square_ang	370.71
PM7_COSMO_Volue_cubic_ang	457.36
PM7_Electron_Affinity_ev	-0.864
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	10.35
PM7_Global_Hardness_ev	5.175
PM7_Global_Softness_ev	0.1932367149758454
PM7_Chemical_Potential_ev	-4.311
PM7_Electronigativity_ev	4.311
PM7_Back_Donation_Energy_ev	-1.29375
PM7_Electrophilicity_ev	1.7956252173913043
OPENEYE_Name	(8~{Z},11~{Z},14~{Z},18~{Z})-icosa-8,11,14,18-tetraenoic acid
SMILES	C(=CCCC=CCC=CCC=CCCCCCCC(=O)O)C
Canonical_SMILES	C/C=CCC/C=CC/C=CC/C=CCCCCCCC(=O)O
InChI	1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-3,6-7,9-10,12-13H,4-5,8,11,14-19H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-3,6-7,9-10,12-13H,4-5,8,11,14-19H2,1H3,(H,21,22)/b3-2-,7-6-,10-9-,13-12-
AuxInfo	1/1/N:10,1,6,13,14,7,4,11,2,3,12,5,8,15,17,19,20,18,16,9,21,22/E:(21,22)/F:10,1,6,13,14,7,4,11,2,3,12,5,8,15,17,19,20,18,16,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;w1;w4;w5;;s1;s2s4;s3s5;s6;s7s13;s8;s9;s15;s16;s17;s18s19;d9;s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;1.5,-6.0622,0;1,-6.9282,0;.5,-4.3301,0;2,-8.6603,0;-.5,-.866,0;1,-3.4641,0;1.5,-9.5263,0;5,-15.5885,0;-.5,.866,0;1,-5.1962,0;1.5,-7.7942,0;0,-1.7321,0;.5,-2.5981,0;2,-10.3923,0;4.5,-14.7224,0;2.5,-11.2583,0;4,-13.8564,0;3,-12.1244,0;3.5,-12.9904,0;4.5,-16.4545,0;6,-15.5885,0;.5,0,0;2,-6.0622,0;.5,-6.9282,0;0,-4.3301,0;2.5,-8.6603,0;-1,-.866,0;1.5,-3.4641,0;1,-9.5263,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.567,-5.4462,0;1.433,-4.9462,0;1.933,-7.5442,0;1.067,-8.0442,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;2.433,-10.1423,0;1.567,-10.6423,0;4.067,-14.9724,0;4.933,-14.4724,0;2.933,-11.0083,0;2.067,-11.5083,0;3.567,-14.1064,0;4.433,-13.6064,0;3.433,-11.8744,0;2.567,-12.3744,0;3.067,-13.2404,0;3.933,-12.7404,0;6.25,-16.0215,0;
Duplicates	ChEBI193191
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193191.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193191.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193191.sdf